MMsINC Database Search


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MMsINC code: MMs00756157

Type: Neutral
Formula: C₁₈H₁₈N₄O₅

SMILES:

O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H18N4O5/c23-18(13-14-1-3-16(4-2-14)21(24)25)20-11-9-19(10-12-20)15-5-7-17(8-6-15)22(26)27/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.259 kcal/mol

Physical Properties
Molecular Weight: 370.365 g/mol	logS: -4.93754	SlogP: 2.39427	Reactive groups: 0

Topological Properties
Globularity: 0.0576031	Sterimol/B1: 3.06979	Sterimol/B2: 3.55642	Sterimol/B3: 3.93283
Sterimol/B4: 5.13784	Sterimol/L: 20.5524

Surface and Volume Properties
Accessible surface: 602.965	Positive charged surface: 309.599	Negative charged surface: 293.366	Volume: 326.25
Hydrophobic surface: 400.151	Hydrophilic surface: 202.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.